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MMsINC code: MMs00076427

Type: Tautomer
Formula: C₁₈H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)C=1C(NC(=O)C=1O)c1cccnc1

InChI:

InChI=1/C18H16N2O5/c1-24-12-6-5-10(8-13(12)25-2)16(21)14-15(20-18(23)17(14)22)11-4-3-7-19-9-11/h3-9,15,22H,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1153 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -2.81121	SlogP: 2.0602	Reactive groups: 1

Topological Properties
Globularity: 0.250441	Sterimol/B1: 2.30049	Sterimol/B2: 3.60874	Sterimol/B3: 6.67568
Sterimol/B4: 6.87824	Sterimol/L: 13.8034

Surface and Volume Properties
Accessible surface: 574.673	Positive charged surface: 400.583	Negative charged surface: 174.09	Volume: 308.375
Hydrophobic surface: 395.368	Hydrophilic surface: 179.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00076426
ASINEX-ZINC00109729